3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C12H18ClF3N4O2S — CID 120711779

IUPAC3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)8-18-7-11(5-16-18)22(20,21)19-4-3-9-1-2-10(6-19)17-9;/h5,7,9-10,17H,1-4,6,8H2;1H
InChIKeyKEDVWTATIPICQB-UHFFFAOYSA-N
MW374.82 g/mol
LogP1.38
Rot. Bonds3

About 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120711779) has the molecular formula C12H18ClF3N4O2S and a molecular weight of 374.82 g/mol. Its IUPAC name is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120711779
Molecular FormulaC12H18ClF3N4O2S
Molecular Weight374.82 g/mol
Exact Mass374.08
IUPAC Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)8-18-7-11(5-16-18)22(20,21)19-4-3-9-1-2-10(6-19)17-9;/h5,7,9-10,17H,1-4,6,8H2;1H
InChIKeyKEDVWTATIPICQB-UHFFFAOYSA-N
XLogP1.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120711779) is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is KEDVWTATIPICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S.ClH/c13-12(14,15)8-18-7-11(5-16-18)22(20,21)19-4-3-9-1-2-10(6-19)17-9;/h5,7,9-10,17H,1-4,6,8H2;1H.
What are the key properties of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120711779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).